Isoeugenol acetate 2-Methoxy-4-(1-propenyl)phenyl Acetate
Structural formula
| Business number | 0264 |
|---|---|
| Molecular formula | C12H14O3 |
| Molecular weight | 206.24 |
| label |
2-Methoxy-4-(1-propenyl)benzoic acid ethyl ester, 3-methoxy-4-acetoxypropylenebenzene, 4-acetoxy-3-methoxy-(1-propenyl)benzene, 2-Methoxy-4-propenylphenyl acetate |
Numbering system
CAS number:93-29-8
MDL number:MFCD00026984
EINECS number:202-236-1
RTECS number:SL7940000
BRN number:None
PubChem number:24901118
Physical property data
1. Properties: White granular crystals. It has a fruity ester aroma and a faint spicy flavor.
2. Density (g/mL, 25/4℃): 1.087
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 29
5. Boiling point (ºC, normal pressure): 282
6. Boiling point (ºC, 0.4kPa): Undetermined
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7. Refractive index: Undetermined
8. Flash point (ºC): Undetermined
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa, 25ºC): Undetermined
12. Saturated vapor pressure ( kPa, 60ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Log value of oil-water (octanol/water) partition coefficient: Undetermined
17. Explosion upper limit (%, V/ V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Solubility in ethanol is 4%.
Toxicological data
None
Ecological data
None
Molecular structure data
1. Molar refractive index: 60.16
2. Molar volume (cm3/mol): 192.0
3. Isotonic specific volume (90.2K ): 468.4
4. Surface tension (dyne/cm): 35.3
5. Polarizability (10-24cm3): 23.85
Compute chemical data
1. Hydrophobic parameter calculation reference value (XlogP): 2.4
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 4
5. Number of tautomers:
6. Topological molecular polar surface area.�TPSA): 35.5
7. Number of heavy atoms: 15
8. Surface charge: 0
9. Complexity: 235
10. Number of isotope atoms: 0
11. Number of determined atomic stereocenters: 0
12. Number of uncertain atomic stereocenters: 0
13. The number of determined stereocenters of chemical bonds: 1
14. The number of uncertain stereocenters of chemical bonds: 0
15. The number of covalent bond units: 1
Properties and stability
None
Storage method
This product should be kept sealed, cool and dry.
Synthesis method
Boil iso-Euegnol and acetic anhydride in a reaction tank with an air condenser for 3 hours, then evaporate the acetic acid and residual acetic anhydride to obtain a solid, which is then refined by recrystallization with ethanol.
Purpose
Because of its stable aroma, it is used in soap fragrance. It is commonly used in the preparation of sweeteners for floral and herbal flavors. It is also commonly used as a fixative for carnation flavors and French flavors, and as a colloid agent for vanillin. The aroma is similar to clove. But it has a rose scent and a sweet pod-like scent.